1-(Furan-2-yl)-2-(2H-indazol-2-yl)ethanone

Area of Science:

• Crystallography
• Supramolecular Chemistry
• Organic Chemistry

Background:

• Understanding the solid-state behavior of organic molecules is crucial for materials science.
• The specific arrangement of molecules in a crystal lattice dictates macroscopic properties.
• Indazole and furan moieties are common scaffolds in medicinal chemistry and materials science.

Purpose of the Study:

• To elucidate the crystal structure of the title compound C13H10N2O2.
• To investigate the intermolecular interactions governing the crystal packing.
• To characterize the spatial arrangement of the indazole and furan ring systems.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Analysis of bond lengths, bond angles, and torsion angles provided structural details.
• Intermolecular interactions, including hydrogen bonds (C-H...N, C-H...O) and pi-pi stacking, were identified and analyzed.

Main Results:

• The asymmetric unit contains two independent molecules (A and B) of C13H10N2O2.
• Indazole ring systems exhibit near planarity, with specific dihedral angles relative to furan rings.
• Inversion dimers formed by C-H...N hydrogen bonds link molecule B units.
• Molecule A units bridge these dimers via C-H...O hydrogen bonds, forming sheets parallel to the (011) plane.
• C-H...π and π-π interactions between furan and indazole rings contribute to the 3D structure.

Conclusions:

• The crystal structure of C13H10N2O2 is characterized by a sophisticated network of hydrogen bonds and pi-stacking interactions.
• These non-covalent interactions dictate the formation of extended sheets and a stable three-dimensional architecture.
• The detailed structural analysis provides insights into the solid-state properties and potential applications of this compound.